Standard InChI: InChI=1S/C22H18Cl3F3N4O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(26,27)28)11-32-17-10-15(24)9-16(25)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12H2
Standard InChI Key: SQEQQCICFNBUOP-UHFFFAOYSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 2 2000 Activities
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Liver microsomes 16955 Activities
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Sodium/glucose cotransporter 1 1526 Activities
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Sodium/myo-inositol cotransporter 2 4 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Liver 8163 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 533.77
Molecular Weight (Monoisotopic): 532.0447
AlogP: 5.90
#Rotatable Bonds: 7
Polar Surface Area: 60.25
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa: 2.22
CX LogP: 4.69
CX LogD: 4.69
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.38
Np Likeness Score: -1.30
References
1.Li AR, Zhang J, Greenberg J, Lee T, Liu J.. (2011) Discovery of non-glucoside SGLT2 inhibitors., 21 (8):[PMID:21398124][10.1016/j.bmcl.2011.02.056]
2.Du X, Lizarzaburu M, Turcotte S, Lee T, Greenberg J, Shan B, Fan P, Ling Y, Medina JC, Houze J.. (2011) Optimization of triazoles as novel and potent nonphlorizin SGLT2 inhibitors., 21 (12):[PMID:21565497][10.1016/j.bmcl.2011.04.053]
